methyl 5-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 599418
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(nn2c(c1)CN(C(=O)CCn1nnc3c1cccc3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C17H18N6O3/c1-26-17(25)14-10-12-11-21(8-9-22(12)19-14)16(24)6-7-23-15-5-3-2-4-13(15)18-20-23/h2-5,10H,6-9,11H2,1H3
• InChIKey: GURCRSNSTQPUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[3-(1,2,3-benzotriazol-1-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8704961
• LogD (pH = 7.4): 0.8705004
• Log P: 0.87050045
• 摩尔折射率: 114.7515 cm^3
• 极化性: 36.164497 Å^3
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.6
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 5